Math-Chimie: Developing Approaches for Predicting New Superconductors

Explore cutting-edge approaches for predicting new superconductors in this 40-minute conference talk by Julia Contreras-García from Sorbonne Université. Delve into the intersection of mathematics and chemistry, covering topics such as quantum chemistry, topological approaches, electron density, and the electron localization function. Examine the electronic structure of high-pressure metals, new bonding patterns, and their properties. Investigate hydrogen-based superconductors and learn about methods for testing periodicity in 3D, finding closed paths, and quantifying chemical bonds. Gain insights into the automatic determination and prediction of ELF values, essential for understanding and developing novel superconducting materials.

Intro
Quantum chemistry Is diamond conducting or insulating
Outline
Topological approaches
The electron density
The electron localization function
ELF in solids
High pressure chemistry New materials: Electronic structure of high pressure metals
New bonding patterns: new properties
Superconducting materials
Hydrogen based superconductors
Summary
How do we test periodicity in 3D?
Finding closed paths
Automatic determination of
Prediction of ELF values
Chemical bond quantification